Related papers: Plane wave basis set correction methods for RPA co…
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
The description of electronic exchange--correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent Letter, Dornheim \textit{et al.} [\textit{Phys. Rev. Lett.}~\textbf{125}, 235001…
Relativistic dipolar to hexadecapolar polarizabilities of the ground state and some excited states of hydrogenic atoms are calculated by using numerically exact energies and wave functions obtained from the Dirac equation with the…
The energy shaping method, Controlled Lagrangian, is a well-known approach to stabilize the under-actuated Euler Lagrange (EL) systems. In this approach, to construct a control rule, some nonlinear, nonhomogeneous partial differential…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
In correlated electron materials, the application of many-body techniques for the study of interaction effects or unconventional superconductivity often requires the formulation of an effective low-energy model that contains only the…
Local field correction effects on intra-layer inelastic scattering rate of interacting electrons are theoretically investigated in a coupled-quantum-wells structure, at finite temperature. At first, temperature dependent dynamic dielectric…
By either performing a Taylor expansion or making a polynomial approximation, the Bethe equation for charged particle stopping power in matter can be integrated analytically to obtain the range of charged particles in the continuous…
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…
The matrix equations of the relativistic random-phase approximation (RRPA) are derived for an effective Lagrangian characterized by density-dependent meson-nucleon vertex functions. The explicit density dependence of the meson-nucleon…
We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital…
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…
Coherent potential approximation (CPA) has widely been used for studying residual resistivity of bulk alloys and electrical conductivity in inhomogeneous systems with structural disorder. Here we revisit the single-site CPA within the…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…